Molecule card · MolClass #31005

24807190

24807190: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24807190Antifungal Pump Inhibitors · compound_name
24807190Mitochondrial Fusion · compound_name
MolClass ID: 31005
InChIKey: OFXFCIJROMJWPW-UHFFFAOYSA-N
Canonical SMILES: CCCC(CCC)C(=O)OC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)C2CCCC2
Standard InChI: InChI=1S/C26H42NO5/c1-5-12-21(13-6-2)24(28)32-20-27(3,4)18-19-31-25(29)26(30,23-16-10-11-17-23)22-14-8-7-9-15-22/h7-9,14-15,21,23,30H,5-6,10-13,16-20H2,1-4H3/q+1
Stored Murcko scaffold: c1ccc(cc1)CC2CCCC2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Cyclopentolate hydrochloride#1955
24805150#45291
14736346#45659
14723553#47873
Cl.CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1#155110

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.616 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.398; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24807190
Mitochondrial Fusion
Dataset #19 · 24807190